3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl)piperidin-1-yl]propanenitrile

C15H17N5O2 — CID 134537173

IUPAC3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl)piperidin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCCC(COc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C15H17N5O2/c16-5-3-13(21)20-7-1-2-11(8-20)9-22-15-12-4-6-17-14(12)18-10-19-15/h4,6,10-11H,1-3,7-9H2,(H,17,18,19)
InChIKeyBOXRKFYWIBDHFC-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.49
Rot. Bonds4

About 3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl)piperidin-1-yl]propanenitrile

3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl)piperidin-1-yl]propanenitrile (PubChem CID 134537173) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl)piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl)piperidin-1-yl]propanenitrile
PubChem CID134537173
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl)piperidin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCCC(COc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C15H17N5O2/c16-5-3-13(21)20-7-1-2-11(8-20)9-22-15-12-4-6-17-14(12)18-10-19-15/h4,6,10-11H,1-3,7-9H2,(H,17,18,19)
InChIKeyBOXRKFYWIBDHFC-UHFFFAOYSA-N
XLogP1.49
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride
CID 156020530
3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidin-1-yl]propanenitrile
CID 134537031
US10150728, Example I-453
CID 122497699
US10150728, Example I-451
CID 122497813
US10150728, Example I-471
CID 122497824
US10150728, Example I-449
CID 122497837
US10150728, Example I-444
CID 122497955
4-(cyclohexylmethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 137634431
4,5-dimethyl-6-[(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methoxy]pyrimidine
CID 132451713
4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidine
CID 22484549
2-chloro-4-[(3R,4S)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine
CID 142615170
2-chloro-4-[(3R,4R)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine
CID 142755114

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl)piperidin-1-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl)piperidin-1-yl]propanenitrile (CID 134537173) is 3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl)piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl)piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl)piperidin-1-yl]propanenitrile is N#CCC(=O)N1CCCC(COc2ncnc3[nH]ccc23)C1.
What is the InChIKey of 3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl)piperidin-1-yl]propanenitrile?
The InChIKey is BOXRKFYWIBDHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c16-5-3-13(21)20-7-1-2-11(8-20)9-22-15-12-4-6-17-14(12)18-10-19-15/h4,6,10-11H,1-3,7-9H2,(H,17,18,19).
What are the key properties of 3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl)piperidin-1-yl]propanenitrile?
3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl)piperidin-1-yl]propanenitrile has a molecular weight of 299.33 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl)piperidin-1-yl]propanenitrile is sourced from PubChem (CID 134537173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).